methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate

C14H13NO5S — CID 562836

IUPACmethyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H13NO5S/c1-10-5-7-11(8-6-10)21(17,18)20-12-4-3-9-15-13(12)14(16)19-2/h3-9H,1-2H3
InChIKeyDXBFXEQGZQOSBQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.94
Rot. Bonds4

About methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate

methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate (PubChem CID 562836) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate
PubChem CID562836
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Namemethyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H13NO5S/c1-10-5-7-11(8-6-10)21(17,18)20-12-4-3-9-15-13(12)14(16)19-2/h3-9H,1-2H3
InChIKeyDXBFXEQGZQOSBQ-UHFFFAOYSA-N
XLogP1.94
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate (CID 562836) is methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate is COC(=O)c1ncccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate?
The InChIKey is DXBFXEQGZQOSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-10-5-7-11(8-6-10)21(17,18)20-12-4-3-9-15-13(12)14(16)19-2/h3-9H,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate?
methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonyloxypyridine-2-carboxylate is sourced from PubChem (CID 562836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).